CID 20405940

2-(2-fluoro-3-nitrophenyl)acetonitrile

Structural Information

Molecular Formula
C8H5FN2O2
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])F)CC#N
InChI
InChI=1S/C8H5FN2O2/c9-8-6(4-5-10)2-1-3-7(8)11(12)13/h1-3H,4H2
InChIKey
CMPOJYAPMSVVIQ-UHFFFAOYSA-N
Compound name
2-(2-fluoro-3-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

180.03351 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.040786 137.0
[M+Na]+ 203.022728 147.2
[M-H]- 179.026234 139.3
[M+NH4]+ 198.067333 154.4
[M+K]+ 218.996668 141.0
[M+H-H2O]+ 163.030770 128.3
[M+HCOO]- 225.031711 158.1
[M+CH3COO]- 239.047361 188.7
[M+Na-2H]- 201.008176 143.5
[M]+ 180.03296142 130.1
[M]- 180.03405858 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe